methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate

C14H18F2N2O3 — CID 65225371

IUPACmethyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(CN)C(C)C)c(F)cc1F
InChIInChI=1S/C14H18F2N2O3/c1-7(2)9(6-17)13(19)18-12-4-8(14(20)21-3)10(15)5-11(12)16/h4-5,7,9H,6,17H2,1-3H3,(H,18,19)
InChIKeyBLFIMSNFRJXUEE-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.92
Rot. Bonds5

About methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate

methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate (PubChem CID 65225371) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
PubChem CID65225371
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Namemethyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)C(CN)C(C)C)c(F)cc1F
InChIInChI=1S/C14H18F2N2O3/c1-7(2)9(6-17)13(19)18-12-4-8(14(20)21-3)10(15)5-11(12)16/h4-5,7,9H,6,17H2,1-3H3,(H,18,19)
InChIKeyBLFIMSNFRJXUEE-UHFFFAOYSA-N
XLogP1.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate with MolForge

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Related Compounds

2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62814873
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719
methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate
CID 81070163
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
3-amino-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 62815213
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
2-(aminomethyl)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbutanamide
CID 65225475

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate (CID 65225371) is methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)C(CN)C(C)C)c(F)cc1F.
What is the InChIKey of methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate?
The InChIKey is BLFIMSNFRJXUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-7(2)9(6-17)13(19)18-12-4-8(14(20)21-3)10(15)5-11(12)16/h4-5,7,9H,6,17H2,1-3H3,(H,18,19).
What are the key properties of methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate?
methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate has a molecular weight of 300.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 65225371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).